6-methylsulfanyl-4-octoxychromene-2-thione

C18H24O2S2 — CID 167114812

IUPAC6-methylsulfanyl-4-octoxychromene-2-thione
SMILESCCCCCCCCOc1cc(=S)oc2ccc(SC)cc12
InChIInChI=1S/C18H24O2S2/c1-3-4-5-6-7-8-11-19-17-13-18(21)20-16-10-9-14(22-2)12-15(16)17/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyRAMZPKZYCISTOX-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.62
Rot. Bonds9

About 6-methylsulfanyl-4-octoxychromene-2-thione

6-methylsulfanyl-4-octoxychromene-2-thione (PubChem CID 167114812) has the molecular formula C18H24O2S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 6-methylsulfanyl-4-octoxychromene-2-thione.

Molecular Properties

Compound Name6-methylsulfanyl-4-octoxychromene-2-thione
PubChem CID167114812
Molecular FormulaC18H24O2S2
Molecular Weight336.52 g/mol
Exact Mass336.12
IUPAC Name6-methylsulfanyl-4-octoxychromene-2-thione
SMILESCCCCCCCCOc1cc(=S)oc2ccc(SC)cc12
InChIInChI=1S/C18H24O2S2/c1-3-4-5-6-7-8-11-19-17-13-18(21)20-16-10-9-14(22-2)12-15(16)17/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyRAMZPKZYCISTOX-UHFFFAOYSA-N
XLogP6.62
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411019
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
6-decoxy-4-methylchromen-2-one
CID 3818631
1-fluoro-4-methylsulfanyl-2-propoxybenzene
CID 91657322

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-4-octoxychromene-2-thione?
The IUPAC name of 6-methylsulfanyl-4-octoxychromene-2-thione (CID 167114812) is 6-methylsulfanyl-4-octoxychromene-2-thione.
What is the SMILES notation for 6-methylsulfanyl-4-octoxychromene-2-thione?
The canonical SMILES for 6-methylsulfanyl-4-octoxychromene-2-thione is CCCCCCCCOc1cc(=S)oc2ccc(SC)cc12.
What is the InChIKey of 6-methylsulfanyl-4-octoxychromene-2-thione?
The InChIKey is RAMZPKZYCISTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S2/c1-3-4-5-6-7-8-11-19-17-13-18(21)20-16-10-9-14(22-2)12-15(16)17/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 6-methylsulfanyl-4-octoxychromene-2-thione?
6-methylsulfanyl-4-octoxychromene-2-thione has a molecular weight of 336.52 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-4-octoxychromene-2-thione is sourced from PubChem (CID 167114812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).